Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)c1nnc(-c2cc(-c3ccc4[nH]ccc4c3)cnc2N)o1
InChiKey
YNLOBEMSGACSSS-UHFFFAOYSA-N
Route Signature
3d2af8953cd8b5dc21bd8f9f92ceb67901fc4ca12dd3a0a7389d49a807daa1ed
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc09zk00eb7qdd34f48fry",
"signature": "3d2af8953cd8b5dc21bd8f9f92ceb67901fc4ca12dd3a0a7389d49a807daa1ed",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisc09zk00ea7qdd5d0ovv2v",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-07372",
"moleculeId": "fr70mg7nxgiiorcm51wh0f7v",
"routeLength": 2,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "fr70mg7nxgiiorcm51wh0f7v",
"inchikey": "YNLOBEMSGACSSS-UHFFFAOYSA-N",
"smiles": "CC(C)c1nnc(-c2cc(-c3ccc4[nH]ccc4c3)cnc2N)o1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc09zl00ec7qddgtin47cr",
"routeId": "cmisc09zk00eb7qdd34f48fry",
"moleculeId": "fr70mg7nxgiiorcm51wh0f7v",
"parentId": null,
"reactionStepId": "xu8rzed4ksg2tbepgqenrvdx",
"isLeaf": false,
"molecule": {
"id": "fr70mg7nxgiiorcm51wh0f7v",
"inchikey": "YNLOBEMSGACSSS-UHFFFAOYSA-N",
"smiles": "CC(C)c1nnc(-c2cc(-c3ccc4[nH]ccc4c3)cnc2N)o1"
},
"reactionStep": {
"id": "xu8rzed4ksg2tbepgqenrvdx",
"reactionHash": "69ee58df19e616ea47975332dcc79bd3d09d6d458184eca3d6d40fc10c88943b",
"template": null,
"metadata": "{\"ID\":\"US20160184317A1;0258;1897802\",\"rsmi\":\"Br[c:10]1[cH:9][c:8](-[c:7]2[n:6][n:5][c:4]([CH:2]([CH3:1])[CH3:3])[o:24]2)[c:22]([NH2:23])[n:21][cH:20]1.OB(O)[c:11]1[cH:12][cH:13][c:14]2[nH:15][cH:16][cH:17][c:18]2[cH:19]1>C1COCCO1.O.O=C(O)O.[K+].[K+].c1ccc([PH](c2ccccc2)(c2ccccc2)[Pd]([PH](c2ccccc2)(c2ccccc2)c2ccccc2)([PH](c2ccccc2)(c2ccccc2)c2ccccc2)[PH](c2ccccc2)(c2ccccc2)c2ccccc2)cc1>[CH3:1][CH:2]([CH3:3])[c:4]1[n:5][n:6][c:7](-[c:8]2[cH:9][c:10](-[c:11]3[cH:12][cH:13][c:14]4[nH:15][cH:16][cH:17][c:18]4[cH:19]3)[cH:20][n:21][c:22]2[NH2:23])[o:24]1\"}"
},
"children": [
{
"id": "cmisc09zl00ed7qddz7d975hc",
"routeId": "cmisc09zk00eb7qdd34f48fry",
"moleculeId": "ljeu1engmcb0xtqbgqv6nak8",
"parentId": "cmisc09zl00ec7qddgtin47cr",
"reactionStepId": "hefhhsgl8f7jvtws9x8kikfr",
"isLeaf": false,
"molecule": {
"id": "ljeu1engmcb0xtqbgqv6nak8",
"inchikey": "GBOAZOQZYCSVRY-UHFFFAOYSA-N",
"smiles": "CC(C)c1nnc(-c2cc(Br)cnc2N)o1"
},
"reactionStep": {
"id": "hefhhsgl8f7jvtws9x8kikfr",
"reactionHash": "b891273273dc8d3d0c3f8133da4da1245a6ee9ea06ca24378cfe4651f122caae",
"template": null,
"metadata": "{\"ID\":\"US20160184317A1;0154;1897784\",\"rsmi\":\"O=[C:7](O)[c:8]1[cH:9][c:10]([Br:11])[cH:12][n:13][c:14]1[NH2:15].[CH3:1][CH:2]([CH3:3])[C:4]([NH:5][NH2:6])=[O:16]>O=P(Cl)(Cl)Cl>[CH3:1][CH:2]([CH3:3])[c:4]1[n:5][n:6][c:7](-[c:8]2[cH:9][c:10]([Br:11])[cH:12][n:13][c:14]2[NH2:15])[o:16]1\"}"
},
"children": [
{
"id": "cmisc09zl00ef7qdd8y8r9a0m",
"routeId": "cmisc09zk00eb7qdd34f48fry",
"moleculeId": "ojrvxfxqxsq3gfamg7syuhi2",
"parentId": "cmisc09zl00ed7qddz7d975hc",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "ojrvxfxqxsq3gfamg7syuhi2",
"inchikey": "PLNNJQXIITYYTN-UHFFFAOYSA-N",
"smiles": "CC(C)C(=O)NN"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc09zl00eg7qddjoxmcqyp",
"routeId": "cmisc09zk00eb7qdd34f48fry",
"moleculeId": "c6qkyj7av1ad0j16dy2dqoi1",
"parentId": "cmisc09zl00ed7qddz7d975hc",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "c6qkyj7av1ad0j16dy2dqoi1",
"inchikey": "IEPDTLRHISNBLB-UHFFFAOYSA-N",
"smiles": "Nc1ncc(Br)cc1C(=O)O"
},
"reactionStep": null,
"children": []
}
]
},
{
"id": "cmisc09zl00ee7qdd90xsto63",
"routeId": "cmisc09zk00eb7qdd34f48fry",
"moleculeId": "bgouwxef10qhbwoll0uw5jql",
"parentId": "cmisc09zl00ec7qddgtin47cr",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "bgouwxef10qhbwoll0uw5jql",
"inchikey": "VHADYSUJZAPXOW-UHFFFAOYSA-N",
"smiles": "OB(O)c1ccc2[nH]ccc2c1"
},
"reactionStep": null,
"children": []
}
]
}
}